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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of C6H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H10 110838 cyclohexene 0.0 sketch of cyclohexene
b C6H10 693890 Cyclopentene, 1-methyl- 0.7 sketch of Cyclopentene, 1-methyl-
c C6H10 1120623 Cyclopentene, 3-methyl- 12.7 sketch of Cyclopentene, 3-methyl-
d C6H10 1759815 Cyclopentene, 4-methyl- 19.0 sketch of Cyclopentene, 4-methyl-
e C6H10 285585 Bicyclo[3.1.0]hexane 43.2 sketch of Bicyclo[3.1.0]hexane
f C6H10 5194514 2,4-Hexadiene, (E,E)- 48.7 sketch of 2,4-Hexadiene, (E,E)-
g C6H10 5194503 2,4-Hexadiene, (E,Z)- 52.4 sketch of 2,4-Hexadiene, (E,Z)-
h C6H10 6108618 2,4-Hexadiene, (Z,Z)- 56.6 sketch of 2,4-Hexadiene, (Z,Z)-
i C6H10 20237347 1,3-Hexadiene, (E)- 58.7 sketch of 1,3-Hexadiene, (E)-
j C6H10 14596920 1,3-Hexadiene, (Z)- 62.9 sketch of 1,3-Hexadiene, (Z)-
k C6H10 7319008 1,4-Hexadiene, (E)- 78.4 sketch of 1,4-Hexadiene, (E)-
l C6H10 7318674 1,4-Hexadiene, (Z)- 81.7 sketch of 1,4-Hexadiene, (Z)-
m C6H10 592427 1,5-Hexadiene 89.7 sketch of 1,5-Hexadiene
n C6H10 928494 3-Hexyne 109.7 sketch of 3-Hexyne
o C6H10 917920 1-Butyne, 3,3-dimethyl- 111.3 sketch of 1-Butyne, 3,3-dimethyl-
p C6H10 764352 2-Hexyne 112.0 sketch of 2-Hexyne
q C6H10 693027 1-Hexyne 126.6 sketch of 1-Hexyne
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1 0.0 a
18.8 b
33.7 c
32.4 d
82.6 f
87.4 g
92.1 h
101.3 i
101.7 j
106.8 k
111.0 l
171.0 o
122.4 p
141.6 q
PM3 0.0 a
-9.1 b
9.4 c
7.8 d
54.1 e
63.5 f
65.2 g
66.8 h
90.0 i
106.3 j
92.2 k
92.6 l
475.8 n
126.1 o
103.2 p
124.2 q
PM6
-28.6 b
63.8 j
97.6 n
MNDOd
-43.4 b
-15.9 c
-13.4 d
35.7 f
41.1 g
46.6 h
62.9 i
78.4 j
60.4 k
69.2 l
59.7 n
147.3 o
61.4 p
110.6 q
composite G1 0.0 a
-3.9 b
5.9 c
6.5 d
44.0 e
36.0 f
42.1 g
48.7 h
50.9 i
70.9 j
64.3 k
70.0 l
73.2 m
100.0 n
92.5 o
96.3 p
114.5 q
G2MP2 0.0 a
-3.4 b
5.9 c
6.2 d
40.2 e
37.5 f
43.5 g
50.1 h
51.7 i
71.8 j
66.0 k
71.5 l
74.8 m
101.5 n
93.2 o
97.8 p
114.8 q
G2 0.0 a
-3.6 b
5.7 c
6.1 d
40.3 e
36.8 f
42.9 g
49.7 h
51.5 i
71.7 j
65.5 k
71.2 l
74.5 m
101.0 n
92.8 o
97.3 p
114.3 q
G3 0.0 a
-3.3 b
6.6 c
7.2 d
41.8 e
36.3 f
42.3 g
48.7 h
50.9 i
70.9 j
65.5 k
71.1 l
75.1 m
100.0 n
93.3 o
96.3 p
114.5 q
G3B3 0.0 a
-2.8 b
7.1 c
7.5 d
-345.0 e
37.0 f
43.0 g
49.2 h
51.5 i
71.2 j
65.4 k
71.6 l
74.9 m
98.2 n
92.9 o
97.1 p
113.8 q
G3MP2 0.0 a
-2.6 b
6.8 c
7.3 d
44.2 e
35.4 f
40.9 g
47.1 h
49.3 i
68.9 j
63.9 k
68.9 l
101.4 n
94.7 o
95.0 p
115.1 q
G4 0.0 a
-3.4 b
6.9 c
7.2 d
-343.3 e
37.0 f
43.0 g
49.0 h
52.0 i
72.0 j
65.7 k
71.6 l
75.5 m
98.8 n
93.6 o
97.8 p
114.8 q
CBS-Q
NC
NC
NC
Group additivity gaw
7.5 c
6.3 d
molecular mechanics MM3
-6.5 b
6.5 c
42.6 f
46.6 g
51.1 h
54.6 i
71.3 j
74.2 k
78.4 l
104.5 n
4331.9 o
103.2 p
137.9 q

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 0.0 a
-1.5 b
14.4 c
14.7 d
166.3 f
173.8 g
182.1 h
187.7 i
211.6 j
203.3 k
210.9 l
215.1 m
179.1 o
151.5 p
180.4 q
0.0 a
5.1 b
13.5 c
14.6 d
55.5 f
62.7 g
70.9 h
69.6 i
94.0 j
83.2 k
90.3 l
89.1 m
91.6 n
98.0 o
91.1 p
114.2 q
0.0 a
5.1 b
13.5 c
14.6 d
55.5 f
62.7 g
70.9 h
69.6 i
94.0 j
83.2 k
90.3 l
89.1 m
91.6 n
98.0 o
88.6 p
114.2 q
0.0 a
0.8 b
14.6 c
15.1 d
32.8 f
40.1 g
48.3 h
50.4 i
73.6 j
66.2 k
73.6 l
75.3 m
114.2 o
91.3 p
118.4 q
0.0 a
1.5 b
14.5 c
14.9 d
48.7 e
47.6 f
55.2 g
63.8 h
64.3 i
86.6 j
79.6 k
87.3 l
87.9 m
101.8 n
123.4 o
100.3 p
125.9 q
0.0 a
1.2 b
14.0 c
14.3 d
45.3 f
53.0 g
61.5 h
61.9 i
84.2 j
77.0 k
84.6 l
85.4 m
101.9 n
122.6 o
100.3 p
125.3 q
0.0 a
2.1 b
13.2 c
13.9 d
51.9 e
40.4 f
47.6 g
55.6 h
55.1 i
77.0 j
69.4 k
76.9 l
75.1 m
99.5 n
117.4 o
98.0 p
120.5 q
0.0 a
1.9 b
13.8 c
14.2 d
43.6 f
51.3 g
59.8 h
58.8 i
81.0 j
73.6 k
81.3 l
80.5 m
93.6 n
114.2 o
92.3 p
117.1 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
0.9 b
12.4 c
12.9 d
34.8 f
42.2 g
50.4 h
49.6 i
71.8 j
64.3 k
71.9 l
109.4 o
89.3 p
112.0 q
0.0 a
2.1 b
12.9 c
13.6 d
55.8 e
37.8 f
45.1 g
53.1 h
52.3 i
74.5 j
66.3 k
73.9 l
71.9 m
90.7 n
108.2 o
89.3 p
111.2 q
0.0 a
1.5 b
13.4 c
13.6 d
40.7 f
48.5 g
57.1 h
56.6 i
79.0 j
71.8 k
79.6 l
79.8 m
102.4 n
121.7 o
100.6 p
124.3 q
0.0 a
0.7 b
12.5 c
13.1 d
71.2 m
91.3 n
111.0 o
89.7 p
0.0 a
2.1 b
13.3 c
13.9 d
58.6 h
78.6 j
71.6 k
79.3 l
77.3 m
103.4 n
120.8 o
101.7 p
123.7 q
0.0 a
0.7 b
12.5 c
13.1 d
33.8 f
41.2 g
49.3 h
48.7 i
63.7 k
71.3 l
70.0 m
90.7 n
110.4 o
89.1 p
111.8 q
0.0 a
0.7 b
12.5 c
13.1 d
111.0 o
89.7 p

NC
NC
NC
NC
NC
NC
NC
NC
density functional LSDA
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
BLYP 0.0 a
-2.9 b
12.6 c
12.8 d
102.0 f
107.6 g
113.5 h
124.1 i
142.6 j
147.7 k
153.2 l
160.2 m
179.9 o
152.7 p
182.2 q
0.0 a
1.1 b
11.8 c
12.5 d
33.8 f
39.9 g
46.5 h
51.7 i
71.8 j
71.9 k
77.6 l
81.2 m
108.4 o
118.2 q
0.0 a
81.2 m
0.0 a
-2.9 b
12.6 c
12.8 d
8.4 f
15.0 g
22.1 h
29.3 i
48.7 j
52.8 k
59.3 l
65.5 m
112.7 o
87.0 p
115.7 q
0.0 a
-3.9 b
12.2 c
12.4 d
52.8 e
17.9 f
24.6 g
31.9 h
38.9 i
57.6 j
62.1 k
68.5 l
75.0 m
119.5 o
91.7 p
122.5 q
0.0 a
-3.6 b
11.8 c
12.0 d
17.0 f
23.7 g
30.9 h
37.5 i
56.2 j
60.5 k
67.0 l
73.3 m
119.4 o
92.7 p
122.2 q
0.0 a
-3.5 b
10.0 c
10.7 d
11.1 f
17.7 g
24.5 h
30.3 i
49.1 j
52.1 k
58.8 l
62.6 m
110.5 o
86.8 p
113.4 q
0.0 a
66.5 m

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC
0.0 a
-1.5 b
12.1 c
12.4 d
17.7 f
24.5 g
31.6 h
37.0 i
55.9 j
59.5 k
65.9 l
71.2 m
121.9 o
96.4 p
122.8 q
0.0 a
-4.0 b
10.0 c
10.8 d
5.2 f
11.8 g
18.7 h
24.6 i
43.6 j
45.9 k
52.3 l
56.8 m
102.9 o
77.0 p
103.7 q
0.0 a
-2.3 b
11.4 c
12.3 d
17.3 f
23.7 g
30.5 h
34.5 i
53.2 j
56.2 k
62.7 l
116.9 o
95.6 p
119.1 q

NC
0.0 a
-4.0 b
10.0 c
10.8 d
5.2 f
11.8 g
18.7 h
24.6 i
43.6 j
45.9 k
52.3 l
76.2 n
102.9 o
77.0 p
103.7 q
 
B1B95 0.0 a
-4.6 b
11.5 c
11.4 d
132.9 f
137.9 g
143.4 h
155.2 i
174.8 j
175.8 k
181.2 l
188.2 m
197.9 o
169.5 p
200.4 q
0.0 a
3.9 b
13.1 c
13.2 d
70.8 f
75.5 g
81.4 h
85.1 i
106.6 j
102.1 k
106.7 l
117.1 m
128.4 o
122.6 p
145.7 q
0.0 a
3.9 b
13.1 c
13.2 d
70.8 f
75.5 g
81.4 h
85.1 i
106.6 j
102.1 k
106.7 l
117.1 m
128.4 o
122.6 p
145.7 q
0.0 a
-3.0 b
12.1 c
11.8 d
42.4 f
47.8 g
53.8 h
61.6 i
82.0 j
81.7 k
87.1 l
101.7 m
135.6 o
112.5 p
141.2 q
0.0 a
-4.0 b
11.2 c
11.0 d
54.1 f
59.7 g
65.8 h
73.1 i
92.7 j
92.7 k
97.9 l
106.6 m
143.2 o
118.4 p
148.3 q
0.0 a
-4.3 b
10.6 c
10.4 d
50.3 f
55.8 g
61.9 h
69.2 i
88.7 j
88.7 k
93.9 l
144.0 m
141.4 o
117.4 p
146.5 q
0.0 a
-3.7 b
9.5 c
9.6 d
46.6 f
52.0 g
58.4 h
64.1 i
83.6 j
82.7 k
88.2 l
98.5 m
135.1 o
114.0 p
140.6 q
0.0 a
-3.2 b
10.4 c
10.4 d
49.9 f
55.6 g
62.4 h
67.4 i
87.3 j
86.2 k
91.7 l
103.4 m
131.6 o
108.7 p
137.1 q
0.0 a
-4.1 b
9.2 c
9.3 d
45.6 f
50.9 g
57.4 h
63.1 i
82.9 j
81.4 k
86.7 l
98.6 m
128.9 o
109.0 p
135.1 q
0.0 a
-6.5 b
9.1 c
9.1 d
48.2 f
54.0 g
60.1 h
67.2 i
86.5 j
86.7 k
92.2 l
103.6 m
134.4 o
111.5 p
140.0 q
 
NC
0.0 a
-3.8 b
10.2 c
9.9 d
49.6 f
54.9 g
61.6 h
67.8 i
86.9 j
86.6 k
92.1 l
103.0 m
125.7 n
143.6 o
119.8 p
147.1 q
0.0 a
-5.0 b
8.8 c
9.0 d
44.2 f
49.7 g
56.1 h
61.8 i
82.1 j
80.1 k
85.6 l
92.8 m
130.2 o
108.3 p
134.7 q
0.0 a
-3.7 b
10.0 c
10.3 d
52.3 f
57.5 g
63.9 h
68.2 i
86.5 k
88.7 l
98.9 m
121.7 p
146.5 q
0.0 a
22.8 e
91.9 m
134.3 q
0.0 a
-5.0 b
8.8 c
9.0 d
44.2 f
49.7 g
56.1 h
61.8 i
82.1 j
80.1 k
85.6 l
111.5 n
130.2 o
108.3 p
134.7 q
 
B3LYP 0.0 a
-1.6 b
14.0 c
14.1 d
124.9 f
130.6 g
136.8 h
146.6 i
166.1 j
168.1 k
173.6 l
180.8 m
189.6 o
163.1 p
192.2 q
0.0 a
3.4 b
13.6 c
14.2 d
50.4 f
56.4 g
63.0 h
67.0 i
87.9 j
85.2 k
90.8 l
94.5 m
116.4 o
128.9 q
0.0 a
3.4 b
13.6 c
14.2 d
50.4 f
56.4 g
63.0 h
67.0 i
87.9 j
85.2 k
90.8 l
94.5 m
116.4 o
102.7 p
128.9 q
0.0 a
-1.1 b
14.1 c
14.3 d
25.1 f
31.5 g
38.6 h
45.0 i
65.2 j
66.4 k
72.8 l
79.0 m
123.4 o
99.2 p
127.3 q
0.0 a
-2.2 b
13.4 c
13.5 d
35.3 f
41.9 g
49.2 h
55.2 i
74.5 j
76.2 k
88.8 m
130.2 o
104.2 p
133.8 q
0.0 a
-1.8 b
13.2 c
13.3 d
34.2 f
40.8 g
48.0 h
53.7 i
73.1 j
74.5 k
80.9 l
87.1 m
130.2 o
105.2 p
133.7 q
0.0 a
-1.4 b
11.7 c
12.2 d
35.4 g
42.2 h
47.0 i
66.4 j
66.8 k
73.3 l
77.0 m
122.5 o
100.6 p
126.3 q
0.0 a
-0.8 b
13.0 c
13.5 d
31.6 f
38.3 g
45.5 h
50.0 i
69.6 j
69.7 k
76.1 l
80.7 m
118.1 o
93.2 p
121.1 q
0.0 a
-1.0 b
12.1 c
12.6 d
28.1 f
34.5 g
41.4 h
46.0 i
65.6 j
65.5 k
71.7 l
76.4 m
115.8 o
94.2 p
119.4 q
0.0 a
-3.0 b
12.5 c
12.9 d
31.7 f
38.4 g
45.7 h
51.1 i
70.2 j
71.9 k
78.3 l
84.7 m
121.8 o
99.0 p
126.7 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
-0.6 b
12.3 c
12.7 d
51.9 e
25.5 f
31.7 g
38.3 h
43.1 i
62.6 j
61.9 k
68.1 l
72.0 m
114.4 o
92.5 p
117.4 q
0.0 a
-0.1 b
13.3 c
13.4 d
34.0 f
40.7 g
47.7 h
52.4 i
71.9 j
72.8 k
79.1 l
84.5 m
132.1 o
108.2 p
134.1 q
0.0 a
-2.0 b
11.7 c
12.3 d
22.6 f
29.1 g
35.9 h
40.8 i
60.4 j
60.4 k
66.6 l
71.2 m
114.5 o
90.7 p
116.6 q
0.0 a
-0.8 b
12.7 c
13.3 d
33.2 f
39.7 g
46.5 h
49.6 i
68.9 j
69.5 k
76.0 l
79.4 m
127.4 o
107.5 p
131.1 q
0.0 a
-1.7 b
11.8 c
12.4 d
22.8 f
29.0 g
35.6 h
40.6 i
60.0 j
60.0 k
66.1 l
70.4 m
114.1 o
91.0 p
116.4 q
0.0 a
-2.0 b
11.7 c
12.3 d
22.6 f
29.1 g
35.9 h
40.8 i
60.4 j
60.4 k
66.6 l
114.5 o
90.7 p
116.6 q
 
B3LYPultrafine  
NC
NC
   
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC

NC
NC

NC
     
NC
NC

NC
NC
0.0 a
71.4 m
93.3 n
90.9 p

NC
NC
0.0 a
-1.8 b
11.7 c
12.2 d
50.6 e
22.7 f
28.9 g
35.5 h
40.4 i
59.9 j
59.9 k
66.1 l
70.3 m
93.4 n
114.1 o
90.9 p
116.3 q
   
B3PW91 0.0 a
-3.2 b
13.3 c
13.3 d
134.6 f
140.7 g
147.3 h
157.4 i
177.9 j
179.0 k
185.0 l
192.3 m
202.3 o
173.0 p
204.0 q
0.0 a
3.8 b
13.9 c
14.4 d
69.0 f
75.0 g
81.5 h
85.4 i
107.1 j
103.1 k
108.6 l
113.1 m
132.9 o
120.4 p
147.2 q
0.0 a
3.8 b
13.9 c
14.4 d
69.0 f
75.0 g
81.5 h
85.4 i
107.1 j
103.1 k
108.6 l
113.1 m
132.9 o
120.4 p
147.2 q
0.0 a
-1.8 b
13.9 c
13.9 d
41.5 f
47.9 g
54.8 h
61.8 i
82.5 j
82.6 k
88.7 l
96.0 m
139.3 o
113.7 p
143.1 q
0.0 a
-3.0 b
12.9 c
13.0 d
51.5 f
58.1 g
65.2 h
71.7 i
91.6 j
92.3 k
105.7 m
145.9 o
118.4 p
149.2 q
0.0 a
-2.8 b
12.6 c
12.6 d
50.1 f
56.6 g
63.6 h
70.0 i
89.8 j
90.3 k
96.4 l
103.9 m
145.5 o
119.3 p
149.0 q
0.0 a
-2.2 b
11.6 c
11.9 d
46.7 f
52.9 g
59.5 h
65.1 i
84.8 j
84.5 k
90.5 l
96.0 m
139.9 o
116.4 p
143.6 q
0.0 a
-1.4 b
12.8 c
13.0 d
49.5 f
56.1 g
63.1 h
68.2 i
88.0 j
87.5 k
93.6 l
99.6 m
136.2 o
110.5 p
0.0 a
-2.0 b
11.8 c
12.0 d
45.5 f
51.7 g
58.4 h
64.0 i
83.7 j
82.9 k
88.7 l
95.2 m
133.7 o
111.1 p
137.9 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC
0.0 a
-1.9 b
12.4 c
12.4 d
49.6 f
56.1 g
62.9 h
68.9 i
88.6 j
88.5 k
94.5 l
101.6 m
147.7 o
122.1 p
149.9 q
0.0 a
-3.5 b
11.2 c
11.5 d
40.8 f
47.1 g
53.8 h
59.7 i
79.6 j
78.8 k
84.7 l
91.1 m
133.0 o
107.5 p
135.1 q
0.0 a
-1.9 b
12.5 c
12.9 d
50.5 f
56.7 g
63.2 h
67.7 i
87.2 j
87.0 k
93.1 l
144.9 o
122.5 p
148.2 q
  0.0 a
-3.5 b
11.2 c
11.5 d
40.7 f
47.1 g
53.8 h
59.7 i
79.6 j
78.8 k
84.7 l
107.7 n
133.0 o
107.5 p
135.1 q
 
mPW1PW91 0.0 a
-2.3 b
13.9 c
13.9 d
143.6 f
149.5 g
155.9 h
165.9 i
186.3 j
187.2 k
192.9 l
200.6 m
207.2 o
179.4 p
209.8 q
0.0 a
5.2 b
14.7 c
15.1 d
77.4 f
83.1 g
89.4 h
92.9 i
114.4 j
110.1 k
115.2 l
114.7 m
137.5 o
128.0 p
153.8 q
0.0 a
-0.2 b
9.4 c
9.8 d
72.0 f
77.6 g
83.9 h
87.4 i
109.0 j
104.5 k
109.7 l
114.7 m
132.1 o
148.3 q
0.0 a
-6.1 b
9.2 c
9.2 d
43.7 f
49.8 g
56.6 h
63.3 i
83.8 j
83.6 k
89.5 l
97.0 m
138.8 o
115.1 p
143.8 q
0.0 a
-1.8 b
13.6 c
13.6 d
59.4 f
65.7 g
72.7 h
78.8 i
98.5 j
99.0 k
105.0 l
106.8 m
150.8 o
125.5 p
155.4 q
0.0 a
-1.8 b
13.2 c
13.1 d
57.8 f
64.1 g
70.8 h
77.0 i
96.6 j
96.8 k
102.7 l
104.9 m
150.3 o
126.3 p
155.0 q
0.0 a
-1.2 b
12.1 c
12.4 d
54.1 f
60.1 g
66.6 h
71.8 i
91.3 j
90.7 k
96.6 l
96.7 m
144.4 o
123.4 p
149.7 q
0.0 a
-0.6 b
13.3 c
13.4 d
57.1 f
63.4 g
70.3 h
75.1 i
94.8 j
94.0 k
99.9 l
100.8 m
141.1 o
117.5 p
145.9 q
0.0 a
-1.3 b
12.2 c
12.4 d
52.7 f
58.7 g
65.2 h
70.5 i
90.2 j
89.2 k
94.7 l
101.4 m
138.3 o
143.9 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC
0.0 a
-1.1 b
12.9 c
12.8 d
56.8 f
63.0 g
69.6 h
75.4 i
94.9 j
94.6 k
100.3 l
102.2 m
152.2 o
128.8 p
155.8 q
0.0 a
-7.8 b
6.5 c
6.8 d
42.8 f
48.9 g
55.5 h
61.0 i
80.9 j
79.9 k
85.6 l
92.1 m
132.5 o
109.0 p
135.9 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
0.0 a
-7.8 b
6.5 c
6.8 d
42.8 f
48.9 g
55.5 h
61.0 i
80.9 j
79.9 k
85.6 l
132.5 o
109.0 p
135.9 q
 
M06-2X
NC

NC
NC
0.0 a
10.5 b
17.2 c
18.0 d
44.4 e
82.0 f
85.5 g
92.1 h
92.0 i
111.1 j
105.9 k
107.7 l
116.1 m
128.6 n
118.3 o
143.2 q

NC
0.0 a
15.8 c
15.6 d
62.3 f
67.5 g
73.2 h
77.0 i
96.0 j
94.2 k
98.6 l
106.8 m
128.2 o
141.0 q

NC

NC

NC

NC

NC
 
NC

NC
NC

NC
NC

NC
NC

NC
   
PBEPBE 0.0 a
-2.7 b
13.5 c
13.3 d
122.8 f
128.0 g
133.5 h
145.3 i
163.9 j
169.8 k
174.6 l
183.7 m
203.2 o
175.5 p
206.3 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
3.5 b
13.7 c
13.9 d
65.6 f
70.7 g
76.5 h
82.1 i
102.1 j
101.8 k
106.6 l
112.8 m
134.4 o
125.3 p
149.2 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
0.0 a
-2.7 b
11.1 c
11.3 d
39.7 f
45.5 g
51.6 h
58.6 i
77.1 j
79.7 k
85.1 l
92.8 m
131.6 o
110.4 p
137.2 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
PBEPBEultrafine  
NC
NC
    0.0 a
-3.5 b
12.6 c
12.5 d
45.3 f
51.3 g
58.0 h
66.0 i
84.3 j
89.0 k
94.6 l
103.5 m
121.3 n
144.6 o
118.2 p
149.2 q

NC
NC

NC
NC

NC
NC
     
NC
NC

NC
NC

NC
NC

NC
NC

NC
NC
   
PBE1PBE
NC

NC
NC

NC
NC

NC
0.0 a
-1.3 b
14.0 c
13.9 d
24.5 e
63.4 f
69.5 g
76.2 h
82.5 i
101.9 j
102.7 k
108.6 l
116.3 m
153.8 o
129.7 p
159.3 q

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
HSEh1PBE
NC
0.0 a
6.0 b
15.6 c
15.9 d
41.9 e
78.2 f
83.4 g
89.6 h
93.4 i
114.6 j
111.1 k
116.0 l
121.7 m
134.7 n
138.3 o
131.9 p
155.3 q

NC

NC
0.0 a
-0.9 b
14.5 c
14.4 d
60.4 f
66.5 g
73.3 h
79.7 i
99.0 j
100.3 k
106.0 l
114.0 m
151.5 o
127.4 p
157.1 q

NC
0.0 a
-0.2 b
12.9 c
13.1 d
28.1 e
55.0 f
60.8 g
67.0 h
72.5 i
91.8 j
91.8 k
97.4 l
103.5 m
144.9 o
125.0 p
151.0 q

NC

NC

NC
 
NC

NC
0.0 a
-1.6 b
12.4 c
12.7 d
30.0 e
48.7 f
54.6 g
61.0 h
66.6 i
86.1 j
85.9 k
91.3 l
98.4 m
119.1 n
137.7 o
115.8 p
142.3 q

NC

NC
   
TPSSh  
NC

NC

NC
0.0 a
-3.9 b
11.2 c
11.4 d
27.8 e
44.8 f
50.8 g
57.5 h
63.9 i
82.8 j
86.0 k
91.7 l
98.7 m
140.0 o
114.3 p
144.4 q

NC
0.0 a
-3.0 b
9.9 c
10.4 d
29.1 e
39.9 f
45.7 g
51.7 h
57.2 i
76.1 j
78.1 k
83.7 l
88.7 m
134.1 o
112.2 p
138.7 q

NC
  0.0 a
-5.6 b
9.7 c
10.1 d
27.0 e
40.9 f
46.9 g
53.6 h
59.8 i
78.4 j
81.6 k
87.2 l
132.2 o
137.3 q
 
NC

NC
0.0 a
-4.6 b
9.2 c
9.8 d
30.9 e
34.1 f
39.9 g
46.0 h
52.0 i
71.1 j
72.7 k
78.1 l
84.3 m
127.5 o
103.3 p
130.4 q

NC

NC
   
wB97X-D     0.0 a
6.7 b
14.5 c
14.6 d
44.6 e
79.3 f
84.3 g
90.1 h
91.5 i
105.5 k
108.7 l
114.4 m
129.9 n
126.5 o
145.4 q
  0.0 a
1.2 b
14.0 c
13.6 d
31.3 e
65.1 f
70.8 g
76.8 h
81.2 i
98.0 k
102.7 l
109.1 m
130.1 n
141.4 o
150.3 q
  0.0 a
2.0 b
12.6 c
12.5 d
33.2 e
59.5 f
70.5 h
74.2 i
89.9 k
94.3 l
98.8 m
127.5 n
134.5 o
144.3 q
  0.0 a
1.6 b
12.5 c
12.3 d
35.0 e
57.6 f
62.6 g
68.3 h
71.9 i
87.6 k
91.1 l
97.4 m
120.7 n
127.0 o
137.3 q
    0.0 a
1.9 b
12.5 c
12.5 d
36.5 e
55.6 f
60.4 g
66.0 h
69.9 i
84.8 k
88.9 l
94.0 m
118.8 n
126.1 o
135.3 q
0.0 a
2.0 b
12.6 c
12.5 d
33.2 e
59.5 f
70.5 h
74.2 i
89.9 k
94.3 l
98.8 m
127.5 n
134.5 o
144.3 q
0.0 a
0.1 b
11.5 c
11.6 d
34.7 e
52.2 f
63.0 h
67.2 i
83.2 k
86.9 l
92.9 m
117.4 n
125.9 o
134.3 q
  0.0 a
0.2 b
11.5 c
11.6 d
35.1 e
52.2 f
62.7 h
66.9 i
82.8 k
86.5 l
92.3 m
117.4 n
125.4 o
133.9 q
   
B97D3   0.0 a
6.1 b
14.9 c
15.4 d
62.7 e
52.2 f
56.7 g
62.4 h
66.2 i
85.1 j
85.8 k
89.2 l
95.8 m
117.2 o
136.8 q
    0.0 a
0.0 b
14.6 c
14.6 d
46.3 e
34.7 f
40.2 g
45.9 h
52.5 i
69.9 j
75.3 k
80.0 l
88.8 m
128.2 o
138.5 q
  0.0 a
0.8 b
13.0 c
13.3 d
47.8 e
29.5 f
34.7 g
40.0 h
45.5 i
62.9 j
67.0 k
71.6 l
78.3 m
121.1 o
131.8 q
  0.0 a
0.8 b
13.2 c
13.4 d
49.1 e
29.0 f
34.1 g
39.6 h
45.2 i
62.6 j
66.3 k
70.3 l
78.4 m
116.4 o
127.0 q
  0.0 a
0.2 b
12.6 c
13.0 d
48.8 e
24.6 f
29.7 g
34.7 h
40.7 i
58.2 j
61.4 k
65.5 l
72.9 m
113.0 o
123.4 q
0.0 a
1.1 b
13.2 c
13.5 d
52.0 e
26.1 f
31.1 g
36.1 h
41.9 i
59.4 j
62.5 k
66.8 l
73.9 m
114.3 o
123.9 q
  0.0 a
-0.1 b
13.0 c
13.3 d
49.7 e
23.8 f
29.0 g
34.4 h
40.2 i
57.7 j
61.4 k
65.7 l
73.5 m
114.3 o
123.2 q
  0.0 a
0.0 b
12.8 c
13.2 d
50.0 e
23.9 f
28.8 g
34.2 h
39.9 i
57.2 j
60.9 k
65.1 l
72.6 m
113.6 o
122.8 q
   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
-5.0 b
8.9 c
9.3 d
118.4 f
124.6 g
131.4 h
138.9 i
159.8 j
154.9 k
161.2 l
166.1 m
83.2 n
96.2 o
81.6 p
105.1 q
0.0 a
0.6 b
8.6 c
9.4 d
57.0 f
62.9 g
69.7 h
70.1 i
91.3 j
82.0 k
87.3 l
88.7 m
63.1 o
77.9 p
92.3 q
0.0 a
0.6 b
8.6 c
9.4 d
57.0 f
62.9 g
69.7 h
70.1 i
91.3 j
82.0 k
87.3 l
88.7 m
63.1 o
77.9 p
92.3 q
0.0 a
-4.5 b
8.4 c
8.8 d
34.8 f
41.2 g
48.5 h
51.5 i
71.9 j
66.0 k
72.4 l
75.9 m
80.0 n
73.6 o
78.2 p
94.2 q
0.0 a
-2.4 b
8.9 c
9.2 d
27.2 e
61.1 f
67.6 g
75.1 h
77.9 i
98.5 j
94.4 k
100.7 l
105.2 m
110.9 n
107.4 o
109.2 p
128.7 q
0.0 a
-1.5 b
9.2 c
9.5 d
62.4 f
68.7 g
76.0 h
78.3 i
98.5 j
95.2 k
101.2 l
105.5 m
112.8 n
109.6 o
111.2 p
130.7 q

  f
  g
  h
  i
  j
  k
  l
  m
  q
0.0 a
-1.3 b
7.7 c
8.3 d
28.8 e
64.0 f
70.0 g
76.9 h
78.7 i
98.9 j
94.0 k
99.1 l
103.0 m
106.9 n
100.2 o
105.1 p
124.1 q
0.0 a
-1.0 b
7.7 c
8.2 d
63.2 f
68.9 g
75.4 h
77.3 i
97.1 j
93.2 k
98.2 l
102.1 m
108.5 n
100.2 o
107.2 p
123.9 q

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  0.0 a
-0.5 b
7.0 c
7.6 d
32.6 e
58.3 f
63.0 g
71.5 i
86.1 k
90.3 l
94.1 m
108.7 n
97.2 o
107.6 p
123.2 q
0.0 a
-0.5 b
9.1 c
9.5 d
61.8 f
67.6 g
74.3 h
76.4 i
95.9 j
93.5 k
99.0 l
103.4 m
114.7 n
110.3 o
112.7 p
131.3 q
0.0 a
8.5 c
9.5 d
28.5 e
58.2 f
71.8 i
90.9 j
89.0 k
93.0 l
99.1 m
108.6 n
124.7 q
0.0 a
98.5 m
117.4 n
0.0 a
29.6 e
98.5 m
109.5 n
124.5 q
0.0 a  
MP2=FULL
NC
NC
0.0 a
89.1 m
79.1 n
0.0 a
89.1 m
79.0 n
0.0 a
76.3 m
80.1 n
0.0 a
-2.3 b
8.9 c
9.2 d
62.0 f
68.5 g
76.1 h
78.8 i
99.5 j
95.4 k
101.7 l
106.3 m
111.0 n
106.9 o
109.2 p
129.2 q
0.0 a
106.6 m
112.8 n
0.0 a
95.0 m
0.0 a
-1.3 b
7.9 c
8.4 d
65.2 f
71.2 g
78.1 h
80.0 i
100.2 j
95.3 k
100.3 l
104.5 m
107.6 n
100.7 o
105.8 p
125.2 q
0.0 a
-1.0 b
7.8 c
8.3 d
64.5 f
70.1 g
76.7 h
78.6 i
98.4 j
94.6 k
99.5 l
103.7 m
109.3 n
100.6 o
108.0 p
125.0 q

NC
NC
 
NC
0.0 a
104.1 m
114.5 n
0.0 a
24.8 e
101.8 m
110.9 n
127.7 q

NC
NC

NC
NC
   
MP3        
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
  m
       
NC

NC
         
MP3=FULL  
NC

NC
  0.0 a
0.8 b
11.7 c
11.3 d
35.3 e
61.0 f
67.7 g
75.3 h
76.4 i
97.2 j
91.2 k
97.9 l
101.3 m
125.7 n
127.1 o
122.9 p
140.9 q

NC
0.0 a
1.6 b
10.6 c
10.8 d
38.1 e
56.2 f
62.4 g
69.3 h
69.7 i
89.6 j
83.3 k
89.6 l
90.3 m
122.4 o
123.4 p
139.0 q
 
NC

NC
 
NC

NC
NC

NC
       
MP4                      
NC

NC
 
NC
     
MP4=FULL  
NC
   
NC
     
NC
     
NC
         
B2PLYP
NC

NC

NC

NC
0.0 a
-1.3 b
12.2 c
12.5 d
41.0 e
45.8 f
52.3 g
59.5 h
64.0 i
83.8 j
83.2 k
89.7 l
94.7 m
120.9 o
105.9 p
131.0 q

NC

NC

NC

NC

NC
 
NC

NC
0.0 a
-0.9 b
10.9 c
11.6 d
35.8 f
41.6 g
48.0 h
51.9 i
71.3 j
70.6 k
76.2 l
80.5 m
109.1 o
96.1 p
118.3 q

NC

NC
   
B2PLYP=FULL
NC

NC

NC

NC

NC

NC

NC

NC

NC

NC
 
NC

NC

NC

NC

NC
   
Configuration interaction CID   0.0 a
93.7 m
0.0 a
93.7 m
0.0 a
80.9 m
0.0 a
103.5 m
119.2 n
   
  m
  n
                   
CISD   0.0 a
92.9 m
0.0 a
92.9 m
0.0 a
80.0 m
0.0 a
102.8 m
118.7 n
   
  m
                   
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.0 a
10.3 c
80.0 m
0.0 a
80.0 m
0.0 a
66.7 m
0.0 a
94.1 m

  m
  n

NC
NC

  m

NC
NC

NC
 
NC

NC
NC
 
NC
NC
     
QCISD(T)        
NC
           
NC

NC
         
QCISD(T)=FULL        
NC
                         
Coupled Cluster CCD   0.0 a
82.9 m
0.0 a
82.9 m
0.0 a
69.9 m
0.0 a
37.3 e
97.0 m
135.1 q

  m
  n

NC

  m

NC

NC
 
NC

NC
NC

NC

NC
     
CCSD        
NC
       
NC
   
NC
NC
 
NC
     
CCSD=FULL        
NC
NC
           
NC

NC
NC
 
NC
NC
     
CCSD(T)                      
NC
           
CCSD(T)=FULL        
NC
             
NC
         
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.0 a
0.9 b
10.5 c
10.9 d
43.5 f
50.7 g
58.5 h
58.5 i
80.9 j
76.2 k
84.8 l
83.7 m
140.0 o
131.8 p
149.3 q
0.0 a
2.6 b
10.4 c
10.6 d
60.2 f
67.9 g
76.2 h
74.1 i
96.1 j
91.0 k
100.1 l
97.2 m
148.8 o
143.3 p
159.4 q
0.0 a
-1.1 b
11.0 c
11.9 d
39.4 f
46.1 g
53.6 h
54.9 i
76.6 j
70.6 k
77.7 l
77.8 m
95.4 n
112.0 o
93.9 p
117.1 q
0.0 a
0.9 b
11.6 c
12.5 d
49.1 f
56.3 g
64.3 h
63.6 i
85.0 j
77.9 k
85.4 l
83.7 m
97.9 n
114.0 o
97.1 p
119.7 q
0.0 a
-0.5 b
12.8 c
13.8 d
35.5 f
41.6 g
48.6 h
50.8 i
72.4 j
67.2 k
73.7 l
74.5 m
93.4 n
112.1 o
88.8 p
116.0 q
0.0 a
-0.5 b
12.9 c
13.9 d
36.3 f
42.4 g
49.4 h
51.5 i
73.1 j
67.9 k
74.3 l
75.2 m
93.1 n
111.5 o
88.5 p
115.6 q
    0.0 a
0.7 b
12.6 c
13.1 d
55.0 e
33.8 f
41.3 g
49.5 h
48.9 i
71.1 j
63.8 k
71.4 l
70.2 m
90.6 n
110.5 o
111.9 q
density functional B1B95 0.0 a
-4.3 b
7.5 c
7.0 d
55.2 f
60.5 g
67.0 h
72.3 i
92.4 j
94.8 k
101.1 l
157.8 o
147.3 p
167.8 q
0.0 a
-4.7 b
6.4 c
5.9 d
67.6 f
73.0 g
79.7 h
84.0 i
103.7 j
106.5 k
113.0 l
164.2 o
155.9 p
176.6 q
             
B3LYP 0.0 a
-2.2 b
8.8 c
8.9 d
33.8 f
40.0 g
47.1 h
50.5 i
70.0 j
74.5 k
81.7 l
84.9 m
139.6 o
128.3 p
149.3 q
0.0 a
-2.2 b
8.3 c
8.3 d
44.8 f
51.3 g
58.5 h
61.1 i
80.3 j
84.9 k
92.4 l
94.8 m
145.8 o
135.9 p
157.5 q
0.0 a
-3.6 b
9.3 c
10.0 d
29.2 f
35.3 g
41.9 h
46.5 i
65.5 j
67.7 k
73.8 l
78.0 m
120.4 o
102.0 p
126.4 q
0.0 a
-2.9 b
9.5 c
10.4 d
36.4 f
42.8 g
49.8 h
53.5 i
72.2 j
73.9 k
80.3 l
83.6 m
120.5 o
102.7 p
128.0 q
0.0 a
-4.2 b
11.0 c
11.6 d
27.0 f
32.1 g
38.1 h
44.6 i
63.1 j
67.0 k
72.0 l
77.9 m
119.8 o
97.0 p
125.5 q
0.0 a
0.6 b
11.0 c
11.5 d
26.8 f
31.9 g
38.0 h
44.4 i
62.9 j
66.7 k
71.8 l
77.6 m
119.6 o
96.8 p
125.3 q
    0.0 a
-1.7 b
11.9 c
12.5 d
50.3 e
23.3 f
29.7 g
36.4 h
41.4 i
61.0 j
60.8 k
67.0 l
71.4 m
115.3 o
91.7 p
117.5 q
PBEPBE                 0.0 a
-3.7 b
10.7 c
11.0 d
33.4 e
35.7 f
41.5 g
47.4 h
54.8 i
73.4 j
75.7 k
81.0 l
88.6 m
131.0 o
107.6 p
135.0 q
Moller Plesset perturbation MP2 0.0 a
-6.7 b
4.6 c
4.7 d
42.9 f
49.2 g
56.2 h
56.3 i
75.3 j
74.0 k
80.9 l
82.3 m
104.7 n
86.3 o
103.4 p
114.2 q
0.0 a
-4.0 b
4.2 c
4.0 d
72.4 f
78.5 g
85.6 h
85.7 i
105.6 j
104.9 k
111.8 l
113.9 m
121.0 o
139.6 p
151.5 q
0.0 a
-7.6 b
2.8 c
3.5 d
38.8 f
42.0 g
52.0 i
67.7 j
66.3 k
70.7 l
74.0 m
85.0 n
66.9 o
83.7 p
96.1 q
0.0 a
-4.0 b
3.9 c
4.7 d
64.7 f
70.3 g
76.6 h
78.2 i
97.1 j
93.6 k
98.1 l
101.3 m
95.9 o
112.1 p
127.9 q
0.0 a
-1.8 b
4.0 c
4.6 d
36.3 f
40.9 g
46.7 h
49.0 i
66.9 j
63.8 k
67.3 l
70.4 m
61.1 o
71.7 p
85.5 q
0.0 a
-1.9 b
3.9 c
4.5 d
36.6 f
41.2 g
46.9 h
49.3 i
67.1 j
64.1 k
67.5 l
70.6 m
60.3 o
71.4 p
85.2 q
    0.0 a
-1.2 b
8.3 c
9.2 d
28.1 e
58.7 f
63.5 g
69.1 h
72.1 i
91.2 j
89.1 k
93.0 l
99.0 m
109.6 n
104.1 o
107.4 p
125.5 q

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
MP2FC// B3LYP/6-31G*
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
     
MP2FC// MP2FC/6-31G*
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
 
NC = not calculated
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.